(2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate

C15H10I4NO7S- — CID 90657726

IUPAC(2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate
SMILES[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(OS(=O)(=O)[O-])c(I)c2)c(I)c1)C(=O)[O-]
InChIInChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/p-1/t12-/m0/s1
InChIKeyQYXIJUZWSSQICT-LBPRGKRZSA-M
MW855.93 g/mol
LogP1.64
Rot. Bonds7

About (2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate

(2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate (PubChem CID 90657726) has the molecular formula C15H10I4NO7S- and a molecular weight of 855.93 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate
PubChem CID90657726
Molecular FormulaC15H10I4NO7S-
Molecular Weight855.93 g/mol
Exact Mass855.64
IUPAC Name(2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate
SMILES[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(OS(=O)(=O)[O-])c(I)c2)c(I)c1)C(=O)[O-]
InChIInChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/p-1/t12-/m0/s1
InChIKeyQYXIJUZWSSQICT-LBPRGKRZSA-M
XLogP1.64
TPSA143.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500855.93
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate (CID 90657726) is (2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate is [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(OS(=O)(=O)[O-])c(I)c2)c(I)c1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate?
The InChIKey is QYXIJUZWSSQICT-LBPRGKRZSA-M. The full InChI is InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/p-1/t12-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate?
(2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate has a molecular weight of 855.93 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate is sourced from PubChem (CID 90657726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).